6-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 729959
• 分子式: C26H31N3O2S
• 平均质量: 449.60824
• 单一同位素质量: 449.21369825
• SMILES: C1(C2(C1)CCN(Cc1nc3c(s1)cccc3)CC2)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)C1CC21CCN(CC2)Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C26H31N3O2S/c1-19-7-9-20(10-8-19)31-16-15-28(2)25(30)21-17-26(21)11-13-29(14-12-26)18-24-27-22-5-3-4-6-23(22)32-24/h3-10,21H,11-18H2,1-2H3
• InChIKey: KHFOZJNKLZVJBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9655107
• LogD (pH = 7.4): 3.6633847
• Log P: 4.1223664
• 摩尔折射率: 127.8108 cm^3
• 极化性: 51.043674 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.15
• LOG S: -3.61
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7